Abstract
Neutral fullerene is studied by the electron-lattice-coupling tight-binding model. When one or two electrons are excited from the highest occupied molecular orbital to the lowest unoccupied molecular orbital of a molecule, the lattice relaxes and the lowest-energy state of is discovered to be a ring-bipolaron exciton which is qualitatively consistent with the self-trapped polaron exciton observed in the luminescence experiment of neutral . The symmetry of optical excitation is reduced from to and it is proposed that four NMR lines would be observed in this material.
- Received 14 June 1993
DOI:https://doi.org/10.1103/PhysRevB.48.17615
©1993 American Physical Society